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PUBCHEM-ZINC06426278

 MMsINC code: MMs03725844
Type: Neutral
Formula: C23H23NO4
SMILES:   O1C(O)(c2c3c(cccc3ccc2)C1=O)c1ccccc1OCCCN(C)C
InChI:   InChI=1/C23H23NO4/c1-24(2)14-7-15-27-20-13-4-3-11-18(20)23(26)19-12-6-9-16-8-5-10-17(21(16)19)22(25)28-23/h3-6,8-13,26H,7,14-15H2,1-2H3/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.1316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.44 g/mol  logS: -5.53825  SlogP: 3.8456  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198957  Sterimol/B1: 4.88513  Sterimol/B2: 5.5774  Sterimol/B3: 6.13342
  Sterimol/B4: 7.63126  Sterimol/L: 14.1829 
 
 Surface and Volume Properties
  Accessible surface: 629.3  Positive charged surface: 414.717  Negative charged surface: 209.292  Volume: 366.25
  Hydrophobic surface: 544.461  Hydrophilic surface: 84.839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03725845
PUBCHEM-ZINC06426278